AI Article Synopsis
- A new dispersion model has been developed to accurately determine molecular first hyperpolarizability (β), taking into account both homogeneous and inhomogeneous line broadening effects.
- By integrating the absorption spectrum with a key parameter for inhomogeneous line width, the model provides a reliable framework for analyzing nonlinear optical data without needing detailed information on line broadening mechanisms.
- When applied to the NLO chromophore picolinium quinodimethane, the model produced an excellent fit for two-photon resonant data, yielding a static β value of 316 × 10(-30) esu, while adding a second electronic excited state improved short-wavelength descriptions but had minimal impact on the β value.
Article Abstract
A practical yet accurate dispersion model for the molecular first hyperpolarizability β is presented, incorporating both homogeneous and inhomogeneous line broadening because these affect the β dispersion differently, even if they are indistinguishable in linear absorption. Consequently, combining the absorption spectrum with one free shape-determining parameter Ginhom, the inhomogeneous line width, turns out to be necessary and sufficient to obtain a reliable description of the β dispersion, requiring no information on the homogeneous (including vibronic) and inhomogeneous line broadening mechanisms involved, providing an ideal model for practical use in extrapolating experimental nonlinear optical (NLO) data. The model is applied to the efficient NLO chromophore picolinium quinodimethane, yielding an excellent fit of the two-photon resonant wavelength-dependent data and a dependable static value β0 = 316 × 10(-30) esu. Furthermore, we show that including a second electronic excited state in the model does yield an improved description of the NLO data at shorter wavelengths but has only limited influence on β0.
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| http://dx.doi.org/10.1021/jz300922r | DOI Listing |
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